4-[4-(propan-2-yl)phenoxy]butanoic acid

• ChemBase ID: 240166
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: C(=O)(O)CCCOc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)OCCCC(=O)O)C
• InChI: InChI=1S/C13H18O3/c1-10(2)11-5-7-12(8-6-11)16-9-3-4-13(14)15/h5-8,10H,3-4,9H2,1-2H3,(H,14,15)
• InChIKey: FNAKUQYUFZKYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(propan-2-yl)phenoxy]butanoic acid
• IUPAC Traditional name: 4-(4-isopropylphenoxy)butanoic acid
• Synonyms: 4-[4-(propan-2-yl)phenoxy]butanoic acid

Database IDs

• MDL Number: MFCD04991554
• PubChem SID: 164296076
• PubChem CID: 1579604

CALCULATED PROPERTIES

• Acid pKa: 4.195649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.741437
• LogD (pH = 7.4): 0.027828723
• Log P: 3.064241
• Molar Refractivity: 62.251 cm^3
• Polarizability: 24.326664 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.465

Product Information

• Purity: 95%